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ChemSpider 2D Image | 3-Methoxypropionitrile | C4H7NO

3-Methoxypropionitrile

  • Molecular FormulaC4H7NO
  • Average mass85.104 Da
  • Monoisotopic mass85.052765 Da
  • ChemSpider ID54991

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-Methoxypropanenitrile [ACD/IUPAC Name]
3-Méthoxypropanenitrile [French] [ACD/IUPAC Name]
3-Methoxypropannitril [Czech] [ACD/IUPAC Name]
3-Methoxypropannitril [German] [ACD/IUPAC Name]
3-Methoxypropionitrile
Propanenitrile, 3-methoxy- [ACD/Index Name]
β-Methoxypropionitrile
[110-67-8]
110-67-8 [RN]
1-Cyano-2-methoxyethane
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

65290_FLUKA [DBID]
AI3-25449 [DBID]
BRN 1739284 [DBID]
NSC 4090 [DBID]
NSC4090 [DBID]
NSC61486 [DBID]
ZINC01672997 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-07610]
    • Safety:

      20/21/22 Novochemy [NC-07610]
      20/21/36/37/39 Novochemy [NC-07610]
      26 Alfa Aesar L07055
      36/37 Alfa Aesar L07055
      GHS07 Biosynth Q-101215
      GHS07; GHS09 Novochemy [NC-07610]
      H315; H319; H335 Biosynth Q-101215
      H319-H335 Alfa Aesar L07055
      H332; H403 Novochemy [NC-07610]
      IRRITANT Alfa Aesar L07055
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-101215
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L07055
      P305+P351+P338; P376; P270 Novochemy [NC-07610]
      R52/53 Novochemy [NC-07610]
      Warning Alfa Aesar L07055
      Warning Biosynth Q-101215
      Warning Novochemy [NC-07610]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L07055
  • Gas Chromatography
    • Retention Index (Kovats):

      740 (estimated with error: 89) NIST Spectra mainlib_228410, replib_558
    • Retention Index (Normal Alkane):

      750 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 110678; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., New Application of the Retention Index Concept in Gas and High Performance Liquid Chromatography, Fresenius' J. Anal. Chem., 365, 1999, 305-309, In original 305-309., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 110678; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Influence of the Variations of Dynamics Molecular Parameterts on the Additivity of Chromatigraphic Retention Indices of Products of Organic Reactions Relative to Initial Reagents, Dokl. Akad. Nauk (Rus.), 353(5), 1997, 625-627, In original 625-627.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 163.0±0.0 °C at 760 mmHg
Vapour Pressure: 2.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.0±3.0 kJ/mol
Flash Point: 61.1±0.0 °C
Index of Refraction: 1.388
Molar Refractivity: 22.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.44
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 23.27
ACD/LogD (pH 7.4): -0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.27
Polar Surface Area: 33 Å2
Polarizability: 8.8±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 94.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  143.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -40.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  163 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.585e+005
       log Kow used: -0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3252e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-007  atm-m3/mole
   Group Method:   6.00E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.540E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.42  (KowWin est)
  Log Kaw used:  -4.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6667
   Biowin2 (Non-Linear Model)     :   0.9532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9200  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6500  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6313
   Biowin6 (MITI Non-Linear Model):   0.7453
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5512
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  264 Pa (1.98 mm Hg)
  Log Koa (Koawin est  ): 4.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-008 
       Octanol/air (Koa) model:  4.81E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.1E-007 
       Mackay model           :  9.09E-007 
       Octanol/air (Koa) model:  3.85E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1344 E-12 cm3/molecule-sec
      Half-Life =     5.011 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    60.135 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.6E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.536
      Log Koc:  0.186 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.42 (estimated)

 Volatilization from Water:
    Henry LC:  6E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       9003  hours   (375.1 days)
    Half-Life from Model Lake : 9.829E+004  hours   (4096 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.18            120          1000       
   Water     40.2            360          1000       
   Soil      58.5            720          1000       
   Sediment  0.0739          3.24e+003    0          
     Persistence Time: 519 hr




                    

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